3,4,5-TRICHLOROPHENOL(609-19-8) IR1
Product Name3,4,5-TRICHLOROPHENOL
CAS609-19-8
Molecular FormulaC6H3Cl3O
Molecular Weight197.45
InChIInChI=1S/C6H3Cl3O/c7-4-1-3(10)2-5(8)6(4)9/h1-2,10H
InChIKey GBNHEBQXJVDXSW-UHFFFAOYSA-N
SmilesC1(O)=CC(Cl)=C(Cl)C(Cl)=C1
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MassMS-NW-6716 3,4,5-trichlorophenol C6H3Cl3O (Mass of molecular ion: 196)
Source Temperature: 260 °C Sample Temperature: 190 °C Reservoir, 75 eV
18.0 2.3 28.0 1.1 29.0 1.9 35.0 1.6 36.0 2.4 37.0 4.2 38.0 1.5 44.0 3.3 47.0 1.4 48.0 5.9 48.5 1.5 49.0 3.8 50.0 1.3 53.0 3.6 60.0 2.9 61.0 9.0 62.0 12.1 63.0 6.8 66.0 3.5 67.0 2.2 71.0 1.4 72.0 3.9 73.0 8.9 74.0 2.6 75.0 2.5 80.0 4.2 81.0 2.9 83.0 3.9 84.0 2.6 85.0 2.6 87.0 1.7 90.0 1.0 91.0 1.2 96.0 2.8 97.0 24.5 98.0 4.9 99.0 10.4 100.0 1.9 107.0 4.9 108.0 1.5 109.0 3.5 131.0 1.2 132.0 11.6 133.0 31.5 134.0 9.2 135.0 19.9 136.0 2.6 137.0 3.4 160.0 7.8 161.0 1.9 162.0 5.3 163.0 1.2 164.0 1.0 167.0 3.5 168.0 1.0 169.0 3.5 171.0 1.2 196.0 100.0 197.0 7.1 198.0 95.7 199.0 6.5 200.0 31.3 201.0 2.3 202.0 3.7
parameter in CDCl3
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1H NMR 300 MHz C6 H3 Cl3 O 0.041 g : 0.5 ml CDCl3 3,4,5-trichlorophenol 
Parameter ppm Hz
D(A) 6.902 D(B) 4.98
Hz ppm Int.2070.60 6.902 1000 1494.30 4.981 500
in CDCl3
KBr disc
nujol mull
4880 A,200 M,powder
